ALFAAESAR-ZINC04270062

MMsINC code: MMs00024671

• Type: Neutral
• Formula: C₈H₁₅N₂S+
• SMILES: S=C=NCC[NH+]1CCCCC1
• InChI: InChI=1/C8H14N2S/c11-8-9-4-7-10-5-2-1-3-6-10/h1-7H2/p+1

Potential Energy
Epot(MMFF94)=16.7196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.288 g/mol
• logS: -1.37226
• SlogP: 0.158
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954571
• Sterimol/B1: 2.99757
• Sterimol/B2: 3.08223
• Sterimol/B3: 3.49589
• Sterimol/B4: 4.17057
• Sterimol/L: 13.8048

Surface and Volume Properties

• Accessible surface: 393.317
• Positive charged surface: 278.73
• Negative charged surface: 114.587
• Volume: 181.125
• Hydrophobic surface: 247.369
• Hydrophilic surface: 145.948

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1